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NaInH4

Alexandria ALEX

Alex-ID: agm007355235 · Space group: I4_1/amd (#141)

Basic Information

Formula
NaInH4
Alex-ID
agm007355235
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
173.18
ų
Cell a
6.0975
Å
Cell b
6.0975
Å
Cell c
6.0975
Å
α angle
106.67
°
β angle
106.67
°
γ angle
115.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInH4
Na
2.00 · 16.7%
In
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.0476
eV/atom
Corrected total energy
-34.6667
eV
Raw total energy
-34.6667
eV

Electronic Structure

Indirect band gap
3.2812
eV
Direct band gap
3.7447
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

NaH7 In NaH

Computed at

2024-02-09 05:42:21

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007355235).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007355235
data_agm007355235
_cell_length_a     6.09753
_cell_length_b     6.09753
_cell_length_c     6.09753
_cell_angle_alpha  106.66715
_cell_angle_beta   106.66715
_cell_angle_gamma  115.23788
_cell_volume       173.17855
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.61095 0.91968 0.69127 1.00000
  H2 H 0.22841 0.91968 0.30873 1.00000
  H3 H 0.66968 0.47841 0.80873 1.00000
  H4 H 0.13905 0.33032 0.80873 1.00000
  H5 H 0.66968 0.86095 0.19127 1.00000
  H6 H 0.08032 0.77159 0.69127 1.00000
  H7 H 0.52159 0.33032 0.19127 1.00000
  H8 H 0.08032 0.38905 0.30873 1.00000
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